SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration

Here we show that a Large Language Model (LLM) can serve as a foundation model for a Chemical Language Model (CLM) which performs at or above the level of CLMs trained solely on chemical SMILES string data. Using supervised fine-tuning (SFT) and direct preference optimization (DPO) on the open-source Llama LLM, we demonstrate that we can train an LLM to respond to prompts such as generating molecules with properties of interest to drug development. This overall framework allows an LLM to not just be a chatbot client for chemistry and materials tasks, but can be adapted to speak more directly as a CLM which can generate molecules with user-specified properties.

AIR-DA: Adversarial Image Reconstruction for Unsupervised Domain Adaptive Object Detection

Unsupervised domain adaptive object detection is a challenging vision task where object detectors are adapted from a label-rich source domain to an unlabeled target domain. Recent advances prove the efficacy of the adversarial based domain alignment where the adversarial training between the feature extractor and domain discriminator results in domain-invariance in the feature space. However, due to the domain shift, domain discrimination, especially on low-level features, is an easy task. This results in an imbalance of the adversarial training between the domain discriminator and the feature extractor. In this work, we achieve a better domain alignment by introducing an auxiliary regularization task to improve the training balance. Specifically, we propose Adversarial Image Reconstruction (AIR) as the regularizer to facilitate the adversarial training of the feature extractor. We further design a multi-level feature alignment module to enhance the adaptation performance. Our evaluations across several datasets of challenging domain shifts demonstrate that the proposed method outperforms all previous methods, of both one- and two-stage, in most settings.

MATE: Masked Autoencoders are Online 3D Test-Time Learners

We propose MATE, the first Test-Time-Training (TTT) method designed for 3D data. It makes deep networks trained in point cloud classification robust to distribution shifts occurring in test data, which could not be anticipated during training. Like existing TTT methods, which focused on classifying 2D images in the presence of distribution shifts at test-time, MATE also leverages test data for adaptation. Its test-time objective is that of a Masked Autoencoder: Each test point cloud has a large portion of its points removed before it is fed to the network, tasked with reconstructing the full point cloud. Once the network is updated, it is used to classify the point cloud. We test MATE on several 3D object classification datasets and show that it significantly improves robustness of deep networks to several types of corruptions commonly occurring in 3D point clouds. Further, we show that MATE is very efficient in terms of the fraction of points it needs for the adaptation. It can effectively adapt given as few as 5% of tokens of each test sample, which reduces its memory footprint and makes it lightweight. We also highlight that MATE achieves competitive performance by adapting sparingly on the test data, which further reduces its computational overhead, making it ideal for real-time applications.

LIMO: Latent Inceptionism for Targeted Molecule Generation

Generation of drug-like molecules with high binding affinity to target proteins remains a difficult and resource-intensive task in drug discovery. Existing approaches primarily employ reinforcement learning, Markov sampling, or deep generative models guided by Gaussian processes, which can be prohibitively slow when generating molecules with high binding affinity calculated by computationally-expensive physics-based methods. We present Latent Inceptionism on Molecules (LIMO), which significantly accelerates molecule generation with an inceptionism-like technique. LIMO employs a variational autoencoder-generated latent space and property prediction by two neural networks in sequence to enable faster gradient-based reverse-optimization of molecular properties. Comprehensive experiments show that LIMO performs competitively on benchmark tasks and markedly outperforms state-of-the-art techniques on the novel task of generating drug-like compounds with high binding affinity, reaching nanomolar range against two protein targets. We corroborate these docking-based results with more accurate molecular dynamics-based calculations of absolute binding free energy and show that one of our generated drug-like compounds has a predicted $K_D$ (a measure of binding affinity) of $6 \cdot 10^{-14}$ M against the human estrogen receptor, well beyond the affinities of typical early-stage drug candidates and most FDA-approved drugs to their respective targets. Code is available at https://github.com/Rose-STL-Lab/LIMO.

CycDA: Unsupervised Cycle Domain Adaptation from Image to Video

Although action recognition has achieved impressive results over recent years, both collection and annotation of video training data are still time-consuming and cost intensive. Therefore, image-to-video adaptation has been proposed to exploit labeling-free web image source for adapting on unlabeled target videos. This poses two major challenges: (1) spatial domain shift between web images and video frames; (2) modality gap between image and video data. To address these challenges, we propose Cycle Domain Adaptation (CycDA), a cycle-based approach for unsupervised image-to-video domain adaptation by leveraging the joint spatial information in images and videos on the one hand and, on the other hand, training an independent spatio-temporal model to bridge the modality gap. We alternate between the spatial and spatio-temporal learning with knowledge transfer between the two in each cycle. We evaluate our approach on benchmark datasets for image-to-video as well as for mixed-source domain adaptation achieving state-of-the-art results and demonstrating the benefits of our cyclic adaptation.

BlendMask: Top-Down Meets Bottom-Up for Instance Segmentation

Instance segmentation is one of the fundamental vision tasks. Recently, fully convolutional instance segmentation methods have drawn much attention as they are often simpler and more efficient than two-stage approaches like Mask R-CNN. To date, almost all such approaches fall behind the two-stage Mask R-CNN method in mask precision when models have similar computation complexity, leaving great room for improvement. In this work, we achieve improved mask prediction by effectively combining instance-level information with semantic information with lower-level fine-granularity. Our main contribution is a blender module which draws inspiration from both top-down and bottom-up instance segmentation approaches. The proposed BlendMask can effectively predict dense per-pixel position-sensitive instance features with very few channels, and learn attention maps for each instance with merely one convolution layer, thus being fast in inference. BlendMask can be easily incorporated with the state-of-the-art one-stage detection frameworks and outperforms Mask R-CNN under the same training schedule while being 20% faster. A light-weight version of BlendMask achieves $ 34.2% $ mAP at 25 FPS evaluated on a single 1080Ti GPU card. Because of its simplicity and efficacy, we hope that our BlendMask could serve as a simple yet strong baseline for a wide range of instance-wise prediction tasks.